[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))

C31H22F2N6O6P2V2 — CID 59611531

IUPAC[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))
SMILESCOC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(P[C-]=O)[nH]c5c4)ccc2-3)[nH]1.[V+2].[V+2]
InChIInChI=1S/C27H14F2N4O2P2.2C2H5NO2.2V/c28-27(29)21-9-15(1-5-18-12-30-25(31-18)36-13-34)2-6-19(21)20-7-3-16(10-22(20)27)17-4-8-23-24(11-17)33-26(32-23)37-14-35;2*1-5-2(3)4;;/h2-4,6-12,36-37H,(H,30,31)(H,32,33);2*1H3,(H2,3,4);;/q-2;;;2*+2/p-2
InChIKeyFOIUBOQAHWOGPQ-UHFFFAOYSA-L
MW776.38 g/mol
LogP5.82
Rot. Bonds5

About [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))

[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)) (PubChem CID 59611531) has the molecular formula C31H22F2N6O6P2V2 and a molecular weight of 776.38 g/mol. Its IUPAC name is [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)).

Molecular Properties

Compound Name[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))
PubChem CID59611531
Molecular FormulaC31H22F2N6O6P2V2
Molecular Weight776.38 g/mol
Exact Mass775.99
IUPAC Name[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))
SMILESCOC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(P[C-]=O)[nH]c5c4)ccc2-3)[nH]1.[V+2].[V+2]
InChIInChI=1S/C27H14F2N4O2P2.2C2H5NO2.2V/c28-27(29)21-9-15(1-5-18-12-30-25(31-18)36-13-34)2-6-19(21)20-7-3-16(10-22(20)27)17-4-8-23-24(11-17)33-26(32-23)37-14-35;2*1-5-2(3)4;;/h2-4,6-12,36-37H,(H,30,31)(H,32,33);2*1H3,(H2,3,4);;/q-2;;;2*+2/p-2
InChIKeyFOIUBOQAHWOGPQ-UHFFFAOYSA-L
XLogP5.82
TPSA191.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.38
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))?
The IUPAC name of [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)) (CID 59611531) is [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)).
What is the SMILES notation for [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))?
The canonical SMILES for [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)) is COC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(P[C-]=O)[nH]c5c4)ccc2-3)[nH]1.[V+2].[V+2].
What is the InChIKey of [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))?
The InChIKey is FOIUBOQAHWOGPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H14F2N4O2P2.2C2H5NO2.2V/c28-27(29)21-9-15(1-5-18-12-30-25(31-18)36-13-34)2-6-19(21)20-7-3-16(10-22(20)27)17-4-8-23-24(11-17)33-26(32-23)37-14-35;2*1-5-2(3)4;;/h2-4,6-12,36-37H,(H,30,31)(H,32,33);2*1H3,(H2,3,4);;/q-2;;;2*+2/p-2.
What are the key properties of [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+))?
[6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)) has a molecular weight of 776.38 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[9,9-difluoro-7-[2-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-benzimidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+)) is sourced from PubChem (CID 59611531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).